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Keywords = intermediate-band solar cell

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10 pages, 1855 KB  
Article
TCAD Design and Optimization of In0.20Ga0.80N/In0.35Ga0.65N Quantum-Dot Intermediate-Band Solar Cells
by Salaheddine Amezzoug, Haddou El Ghazi and Walid Belaid
Crystals 2025, 15(8), 693; https://doi.org/10.3390/cryst15080693 - 30 Jul 2025
Viewed by 569
Abstract
Intermediate-band photovoltaics promise single-junction efficiencies that exceed the Shockley and Queisser limit, yet viable material platforms and device geometries remain under debate. Here, we perform comprehensive two-dimensional device-scale simulations using Silvaco Atlas TCAD to analyze p-i-n In0.20Ga0.80N solar cells [...] Read more.
Intermediate-band photovoltaics promise single-junction efficiencies that exceed the Shockley and Queisser limit, yet viable material platforms and device geometries remain under debate. Here, we perform comprehensive two-dimensional device-scale simulations using Silvaco Atlas TCAD to analyze p-i-n In0.20Ga0.80N solar cells in which the intermediate band is supplied by In0.35Ga0.65N quantum dots located inside the intrinsic layer. Quantum-dot diameters from 1 nm to 10 nm and areal densities up to 116 dots per period are evaluated under AM 1.5G, one-sun illumination at 300 K. The baseline pn junction achieves a simulated power-conversion efficiency of 33.9%. The incorporation of a single 1 nm quantum-dot layer dramatically increases efficiency to 48.1%, driven by a 35% enhancement in short-circuit current density while maintaining open-circuit voltage stability. Further increases in dot density continue to boost current but with diminishing benefit; the highest efficiency recorded, 49.4% at 116 dots, is only 1.4 percentage points above the 40-dot configuration. The improvements originate from two-step sub-band-gap absorption mediated by the quantum dots and from enhanced carrier collection in a widened depletion region. These results define a practical design window centred on approximately 1 nm dots and about 40 dots per period, balancing substantial efficiency gains with manageable structural complexity and providing concrete targets for epitaxial implementation. Full article
(This article belongs to the Section Materials for Energy Applications)
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18 pages, 6005 KB  
Article
High Optical Performance TiO₂- and SiO₂-Based Composites with CuO and SrO Additions
by Mioara Zagrai, Izabell Craciunescu, Alexandrina Nan, Septimiu Tripon, Alexandru Turza and Vasile Rednic
Crystals 2025, 15(4), 343; https://doi.org/10.3390/cryst15040343 - 5 Apr 2025
Cited by 3 | Viewed by 810
Abstract
Our research aims to determine the optical properties of binary composites based on TiO2 and SiO2 oxides combined with additional metal oxides such as CuO and SrO. The inclusion of CuO and SrO together with TiO2 and SiO2 nanoparticles [...] Read more.
Our research aims to determine the optical properties of binary composites based on TiO2 and SiO2 oxides combined with additional metal oxides such as CuO and SrO. The inclusion of CuO and SrO together with TiO2 and SiO2 nanoparticles is driven by their ability to introduce intermediate energy levels in the forbidden band, acting as electron traps that reduce the recombination rate and increase the efficiency of solar conversion. Morphological and structural characterization of the materials was carried out to evidence the homogeneity of the final composite materials as well as their high specific surface area. Additionally, an extensive characterization of the optical properties was performed, revealing that the optical parameters of the studied samples depend on their composition. The results indicate that the optical performance of TiO2-CuO and SiO2-SrO composites is significantly superior to that of the pure sample. Therefore, these materials are proposed as promising candidates for enhancing the efficiency of solar cells. Full article
(This article belongs to the Special Issue Exploring New Materials for the Transition to Sustainable Energy)
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15 pages, 3703 KB  
Article
Tuning Intermediate Band Solar Cell Efficiency: The Interplay of Electric Fields, Composition, Impurities, and Confinement
by Hassan Abboudi, Redouane En-nadir, Mohamed A. Basyooni-M. Kabatas, Ayoub El Baraka, Ilyass Ez-zejjari, Haddou El Ghazi and Ahmed Sali
Nanomaterials 2024, 14(22), 1858; https://doi.org/10.3390/nano14221858 - 20 Nov 2024
Cited by 4 | Viewed by 1096
Abstract
In this study, we investigated the influence of structural parameters, including active region dimensions, electric field intensity, In-composition, impurity position, and potential profiles, on the energy levels, sub-gap transitions, and photovoltaic characteristics of a p-GaN/i-(In, Ga)N/GaN-n (p-QW-n) structure. The finite element method (FEM) [...] Read more.
In this study, we investigated the influence of structural parameters, including active region dimensions, electric field intensity, In-composition, impurity position, and potential profiles, on the energy levels, sub-gap transitions, and photovoltaic characteristics of a p-GaN/i-(In, Ga)N/GaN-n (p-QW-n) structure. The finite element method (FEM) has been used to solve numerically the Schrödinger equation. We found that particle and sub-gap energy levels are susceptible to well width, electric field, and impurity position. Particle energy decreases with increasing well size and electric field intensity, while impurity position affects energy based on proximity to the well center. Potential profile shapes, such as rectangular (RQW) and parabolic (PQW), also play a significant role, with PQW profiles providing stronger particle confinement. IB width increases with electric field intensity and saturates at higher In-content. Voc increases with field strength but decreases with In-content, and the parabolic profile yields higher efficiency than the rectangular one. Photovoltaic efficiency is improved with an appropriately oriented electric field and decreases with higher In-content and field intensity. These findings highlight the critical role of structural parameters in optimizing QW-IBSC performance. Full article
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13 pages, 2552 KB  
Article
Enhancing the Photovoltaic Efficiency of In0.2Ga0.8N/GaN Quantum Well Intermediate Band Solar Cells Using Combined Electric and Magnetic Fields
by Hassan Abboudi, Redouane En-nadir, Mohamed A. Basyooni-M. Kabatas, Ayoub El Baraka, Walid Belaid, Ilyass Ez-zejjari, Haddou El Ghazi, Anouar Jorio and Izeddine Zorkani
Materials 2024, 17(21), 5219; https://doi.org/10.3390/ma17215219 - 26 Oct 2024
Cited by 5 | Viewed by 1423
Abstract
This study presents a theoretical investigation into the photovoltaic efficiency of InGaN/GaN quantum well-based intermediate band solar cells (IBSCs) under the simultaneous influence of electric and magnetic fields. The finite element method is employed to numerically solve the one-dimensional Schrödinger equation within the [...] Read more.
This study presents a theoretical investigation into the photovoltaic efficiency of InGaN/GaN quantum well-based intermediate band solar cells (IBSCs) under the simultaneous influence of electric and magnetic fields. The finite element method is employed to numerically solve the one-dimensional Schrödinger equation within the framework of the effective-mass approximation. Our findings reveal that electric and magnetic fields significantly influence the energy levels of electrons and holes, optical transition energies, open-circuit voltages, short-circuit currents, and overall photovoltaic conversion performances of IBSCs. Furthermore, this research indicates that applying a magnetic field positively influences conversion efficiency. Through the optimization of IBSC parameters, an efficiency of approximately 50% is achievable, surpassing the conventional Shockley–Queisser limit. This theoretical study demonstrates the potential for next-generation photovoltaic technology advancements. Full article
(This article belongs to the Section Optical and Photonic Materials)
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14 pages, 4704 KB  
Article
Theoretical Investigation and Improvement of Characteristics of InAs/GaAs Quantum Dot Intermediate Band Solar Cells by Optimizing Quantum Dot Dimensions
by Farzad Farhadipour, Saeed Olyaee and Abdolnabi Kosarian
Symmetry 2024, 16(4), 435; https://doi.org/10.3390/sym16040435 - 5 Apr 2024
Cited by 3 | Viewed by 2140
Abstract
Quantum dot (QD)-based solar cells have been the focus of extensive research. One of the critical challenges in this field is optimizing the size and placement of QDs within the cells to enhance light absorption and overall efficiency. This paper theoretically investigates InAs/GaAs [...] Read more.
Quantum dot (QD)-based solar cells have been the focus of extensive research. One of the critical challenges in this field is optimizing the size and placement of QDs within the cells to enhance light absorption and overall efficiency. This paper theoretically investigates InAs/GaAs QD intermediate band solar cells (QD-IBSC) employing cylindrical QDs. The goal is to explore factors affecting light absorption and efficiency in QD-IBSC, such as the positioning of QDs, their dimensions, and the spacing (pitch) between the centers of adjacent dots. Achieving optimal values to enhance cell efficiency involves modifying and optimizing these QD parameters. This study involves an analysis of more than 500 frequency points to optimize parameters and evaluate efficiency under three distinct conditions: output power optimization, short-circuit current optimization, and generation rate optimization. The results indicate that optimizing the short-circuit current leads to the highest efficiency compared to the other conditions. Under optimized conditions, the efficiency and current density increase to 34.3% and 38.42 mA/cm2, respectively, representing a remarkable improvement of 15% and 22% compared to the reference cell. Full article
(This article belongs to the Section Chemistry: Symmetry/Asymmetry)
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24 pages, 4776 KB  
Article
Efficiency of InN/InGaN/GaN Intermediate-Band Solar Cell under the Effects of Hydrostatic Pressure, In-Compositions, Built-in-Electric Field, Confinement, and Thickness
by Hassan Abboudi, Haddou EL Ghazi, Redouane En-nadir, Mohamed A. Basyooni-M. Kabatas, Anouar Jorio and Izeddine Zorkani
Nanomaterials 2024, 14(1), 104; https://doi.org/10.3390/nano14010104 - 1 Jan 2024
Cited by 8 | Viewed by 2862
Abstract
This paper presents a thorough numerical investigation focused on optimizing the efficiency of quantum-well intermediate-band solar cells (QW-IBSCs) based on III-nitride materials. The optimization strategy encompasses manipulating confinement potential energy, controlling hydrostatic pressure, adjusting compositions, and varying thickness. The built-in electric fields in [...] Read more.
This paper presents a thorough numerical investigation focused on optimizing the efficiency of quantum-well intermediate-band solar cells (QW-IBSCs) based on III-nitride materials. The optimization strategy encompasses manipulating confinement potential energy, controlling hydrostatic pressure, adjusting compositions, and varying thickness. The built-in electric fields in (In, Ga)N alloys and heavy-hole levels are considered to enhance the results’ accuracy. The finite element method (FEM) and Python 3.8 are employed to numerically solve the Schrödinger equation within the effective mass theory framework. This study reveals that meticulous design can achieve a theoretical photovoltaic efficiency of quantum-well intermediate-band solar cells (QW-IBSCs) that surpasses the Shockley–Queisser limit. Moreover, reducing the thickness of the layers enhances the light-absorbing capacity and, therefore, contributes to efficiency improvement. Additionally, the shape of the confinement potential significantly influences the device’s performance. This work is critical for society, as it represents a significant advancement in sustainable energy solutions, holding the promise of enhancing both the efficiency and accessibility of solar power generation. Consequently, this research stands at the forefront of innovation, offering a tangible and impactful contribution toward a greener and more sustainable energy future. Full article
(This article belongs to the Topic Advances in Computational Materials Sciences)
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14 pages, 1853 KB  
Article
Boosting Photovoltaic Efficiency in Double Quantum Well Intermediate Band-Solar Cells through Impurity Positioning
by Angel E. Obispo, Cristofher Zuñiga Vargas and William C. Algoner
Energies 2023, 16(23), 7722; https://doi.org/10.3390/en16237722 - 23 Nov 2023
Cited by 4 | Viewed by 1689
Abstract
The photovoltaic conversion efficiency of a single-intermediate band solar cell that incorporates a double quantum well structure consisting of GaAs/InAs/GaAs/InAs/GaAs embedded in the intrinsic region of conventional p-i-n structure is analyzed. The width of the intermediate band and the solutions for the two [...] Read more.
The photovoltaic conversion efficiency of a single-intermediate band solar cell that incorporates a double quantum well structure consisting of GaAs/InAs/GaAs/InAs/GaAs embedded in the intrinsic region of conventional p-i-n structure is analyzed. The width of the intermediate band and the solutions for the two lowest energy states has been determined by solving the two-impurities-related Schrodinger equation based on the Numerov method. The position of these impurities determines three distinct cases: the system in the absence of impurities (Case 1), impurities at the center of GaAs quantum barriers (Case 2), and impurities at the center of InAs quantum wells (Case 3). The photovoltaic conversion efficiency has been calculated as a function of the widths L y H of the quantum well structures. The obtained results indicate an improvement in efficiency under the specific conditions of these parameters. Full article
(This article belongs to the Section A2: Solar Energy and Photovoltaic Systems)
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14 pages, 2297 KB  
Article
Sub-Bandgap Sensitization of Perovskite Semiconductors via Colloidal Quantum Dots Incorporation
by G. Ribeiro, G. Ferreira, U. D. Menda, M. Alexandre, M. J. Brites, M. A. Barreiros, S. Jana, H. Águas, R. Martins, P. A. Fernandes, P. Salomé and M. J. Mendes
Nanomaterials 2023, 13(17), 2447; https://doi.org/10.3390/nano13172447 - 29 Aug 2023
Cited by 5 | Viewed by 2527
Abstract
By taking advantage of the outstanding intrinsic optoelectronic properties of perovskite-based photovoltaic materials, together with the strong near-infrared (NIR) absorption and electronic confinement in PbS quantum dots (QDs), sub-bandgap photocurrent generation is possible, opening the way for solar cell efficiencies surpassing the classical [...] Read more.
By taking advantage of the outstanding intrinsic optoelectronic properties of perovskite-based photovoltaic materials, together with the strong near-infrared (NIR) absorption and electronic confinement in PbS quantum dots (QDs), sub-bandgap photocurrent generation is possible, opening the way for solar cell efficiencies surpassing the classical limits. The present study shows an effective methodology for the inclusion of high densities of colloidal PbS QDs in a MAPbI3 (methylammonium lead iodide) perovskite matrix as a means to enhance the spectral window of photon absorption of the perovskite host film and allow photocurrent production below its bandgap. The QDs were introduced in the perovskite matrix in different sizes and concentrations to study the formation of quantum-confined levels within the host bandgap and the potential formation of a delocalized intermediate mini-band (IB). Pronounced sub-bandgap (in NIR) absorption was optically confirmed with the introduction of QDs in the perovskite. The consequent photocurrent generation was demonstrated via photoconductivity measurements, which indicated IB establishment in the films. Despite verifying the reduced crystallinity of the MAPbI3 matrix with a higher concentration and size of the embedded QDs, the nanostructured films showed pronounced enhancement (above 10-fold) in NIR absorption and consequent photocurrent generation at photon energies below the perovskite bandgap. Full article
(This article belongs to the Special Issue Study on Quantum Dot and Quantum Dot-Based Device)
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15 pages, 3637 KB  
Article
Photosensitivity of Nanostructured Schottky Barriers Based on GaP for Solar Energy Applications
by Vasily Rud, Doulbay Melebaev, Viktor Krasnoshchekov, Ilya Ilyin, Eugeny Terukov, Maksim Diuldin, Alexey Andreev, Maral Shamuhammedowa and Vadim Davydov
Energies 2023, 16(5), 2319; https://doi.org/10.3390/en16052319 - 28 Feb 2023
Cited by 6 | Viewed by 2078
Abstract
This work investigates the surface-barrier photoelectric properties of Au-palladium-n-GaP structures. Research into the visible spectrum region, under the action of both linearly polarized and natural radiation, provides us with new information about the height of the barrier, the interface m-s section, and the [...] Read more.
This work investigates the surface-barrier photoelectric properties of Au-palladium-n-GaP structures. Research into the visible spectrum region, under the action of both linearly polarized and natural radiation, provides us with new information about the height of the barrier, the interface m-s section, and the GaP band structure. SBs based on GaP (p- and n-type) are helpful for researchers in developing advantageous structures for creating various photovoltaic devices—photodetectors for fiber-optic control of energy systems or possible structures for solar energy. Despite many years of research, issues concerning the band structure of semiconductors based on the phenomenon of photoelectroactive absorption in such surface-barrier structures’ m-s remain urgent in the creation of new high-performance devices. Such structures may also be interesting for creating solar energy systems. They create a thin insulating dielectric layer (usually an oxide layer) in solar cells on SBs between the m and the semiconductor substrate. The advantage of solar cells based on m dielectric semiconductor structures is the strong electric field near the surface of the semiconductor that usually has a direction favoring the collection of carriers created by short-wavelength light. Diffusion of impurities usually results in crystal defects in the active region. There are no such defects in the studied elements. This is also the difference between solar cells on m dielectric structures and elements with diffusion in p-n junctions. We studied the PS of Au-Pd-n-GaP nanostructures to determine the height of the potential barrier qφBo and obtained accurate data on the zone structure of the n-GaP. The PS of nanostructured Au-Pd-n-GaP structures was studied in the visible region of the spectrum. Essential information about the semiconductor’s potential barrier parameters and band structure was obtained. The intermediate Pd nanolayer between Au and GaP has specific effects on the Au-Pd-n-GaP nanostructure, which are of considerable practical and scientific significance for future needs. Full article
(This article belongs to the Special Issue Nuclear and New Energy Technology)
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26 pages, 23557 KB  
Article
Carrier Transport in Colloidal Quantum Dot Intermediate Band Solar Cell Materials Using Network Science
by Lucas Cuadra, Sancho Salcedo-Sanz and José Carlos Nieto-Borge
Int. J. Mol. Sci. 2023, 24(4), 3797; https://doi.org/10.3390/ijms24043797 - 14 Feb 2023
Cited by 2 | Viewed by 2749
Abstract
Colloidal quantum dots (CQDs) have been proposed to obtain intermediate band (IB) materials. The IB solar cell can absorb sub-band-gap photons via an isolated IB within the gap, generating extra electron-hole pairs that increase the current without degrading the voltage, as has been [...] Read more.
Colloidal quantum dots (CQDs) have been proposed to obtain intermediate band (IB) materials. The IB solar cell can absorb sub-band-gap photons via an isolated IB within the gap, generating extra electron-hole pairs that increase the current without degrading the voltage, as has been demonstrated experimentally for real cells. In this paper, we model the electron hopping transport (HT) as a network embedded in space and energy so that a node represents the first excited electron state localized in a CQD while a link encodes the Miller–Abrahams (MA) hopping rate for the electron to hop from one node (=state) to another, forming an “electron-HT network”. Similarly, we model the hole-HT system as a network so that a node encodes the first hole state localized in a CQD while a link represents the MA hopping rate for the hole to hop between nodes, leading to a “hole-HT network”. The associated network Laplacian matrices allow for studying carrier dynamics in both networks. Our simulations suggest that reducing both the carrier effective mass in the ligand and the inter-dot distance increases HT efficiency. We have found a design constraint: It is necessary for the average barrier height to be larger than the energetic disorder to not degrade intra-band absorption. Full article
(This article belongs to the Special Issue Advancements in Solar Cells and Materials for Photovoltaics)
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16 pages, 12837 KB  
Article
Optical Absorption in N-Dimensional Colloidal Quantum Dot Arrays: Influence of Stoichiometry and Applications in Intermediate Band Solar Cells
by Rebeca V. H. Hahn, Salvador Rodríguez-Bolívar, Panagiotis Rodosthenous, Erik S. Skibinsky-Gitlin, Marco Califano and Francisco M. Gómez-Campos
Nanomaterials 2022, 12(19), 3387; https://doi.org/10.3390/nano12193387 - 27 Sep 2022
Cited by 5 | Viewed by 2118
Abstract
We present a theoretical atomistic study of the optical properties of non-toxic InX (X = P, As, Sb) colloidal quantum dot arrays for application in photovoltaics. We focus on the electronic structure and optical absorption and on their dependence on array dimensionality and [...] Read more.
We present a theoretical atomistic study of the optical properties of non-toxic InX (X = P, As, Sb) colloidal quantum dot arrays for application in photovoltaics. We focus on the electronic structure and optical absorption and on their dependence on array dimensionality and surface stoichiometry motivated by the rapid development of experimental techniques to achieve high periodicity and colloidal quantum dot characteristics. The homogeneous response of colloidal quantum dot arrays to different light polarizations is also investigated. Our results shed light on the optical behaviour of these novel multi-dimensional nanomaterials and identify some of them as ideal building blocks for intermediate band solar cells. Full article
(This article belongs to the Topic Thin-Film Photovoltaics: Constituents and Devices)
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30 pages, 7319 KB  
Review
Photovoltaic Cell Generations and Current Research Directions for Their Development
by Justyna Pastuszak and Paweł Węgierek
Materials 2022, 15(16), 5542; https://doi.org/10.3390/ma15165542 - 12 Aug 2022
Cited by 232 | Viewed by 18145
Abstract
The purpose of this paper is to discuss the different generations of photovoltaic cells and current research directions focusing on their development and manufacturing technologies. The introduction describes the importance of photovoltaics in the context of environmental protection, as well as the elimination [...] Read more.
The purpose of this paper is to discuss the different generations of photovoltaic cells and current research directions focusing on their development and manufacturing technologies. The introduction describes the importance of photovoltaics in the context of environmental protection, as well as the elimination of fossil sources. It then focuses on presenting the known generations of photovoltaic cells to date, mainly in terms of the achievable solar-to-electric conversion efficiencies, as well as the technology for their manufacture. In particular, the third generation of photovoltaic cells and recent trends in its field, including multi-junction cells and cells with intermediate energy levels in the forbidden band of silicon, are discussed. We also present the latest developments in photovoltaic cell manufacturing technology, using the fourth-generation graphene-based photovoltaic cells as an example. An extensive review of the world literature led us to the conclusion that, despite the appearance of newer types of photovoltaic cells, silicon cells still have the largest market share, and research into ways to improve their efficiency is still relevant. Full article
(This article belongs to the Special Issue Advances in Photovoltaic Materials)
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14 pages, 947 KB  
Article
Parameters Optimization of Intermediate Band Solar Cells: Cases of PbTe/CdTe, PbSe/ZnTe and InN/GaN Quantum Dots
by Laura M. Pérez, Asmae EL Aouami, Kawtar Feddi, Vittorianna Tasco, Abdellatif Ben Abdellah, Francis Dujardin, Maykel Courel, Javier A. Riquelme, David Laroze and EL Mustapha Feddi
Crystals 2022, 12(7), 1002; https://doi.org/10.3390/cryst12071002 - 19 Jul 2022
Cited by 9 | Viewed by 2540
Abstract
Photovoltaic cells, based on quantum dots implementation in the intrinsic region, are one of the most widely studied concepts nowadays to obtain a high solar conversion efficiency. The challenge in this third generation of solar cells is to find a good combination of [...] Read more.
Photovoltaic cells, based on quantum dots implementation in the intrinsic region, are one of the most widely studied concepts nowadays to obtain a high solar conversion efficiency. The challenge in this third generation of solar cells is to find a good combination of materials that allows obtaining higher efficiency with low cost. In this study, we consider a juxtaposition of two kinds of quantum dots (dot/barrier) inside the I region of the PIN junction: the first combination of semiconductors includes the two configurations, PbTe/CdTe and PbSe/ZnTe, and the second combination is InN/GaN. Thus the intermediate band can be tailored by controlling the size of the dots and the inter-dot distances. The principal interest of this investigation is to determine the optimized parameters (the dot size and the inter-dot distance), leading to obtain a better solar cell efficiency. Intermediate bands, their positions, and their widths, are determined using 3D confined particles (electron and hole). Their energy levels are determined by solving the Schrödinger equation and solving the well-known dispersion relation in the Kronig–Penney model. Full article
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11 pages, 2923 KB  
Article
Effect of Li+ Doping on Photoelectric Properties of Double Perovskite Cs2SnI6: First Principles Calculation and Experimental Investigation
by Jin Zhang, Chen Yang, Yulong Liao, Shijie Li, Pengfei Yang, Yingxue Xi, Weiguo Liu, Dmitriy A. Golosov, Sergey M. Zavadski and Sergei N. Melnikov
Nanomaterials 2022, 12(13), 2279; https://doi.org/10.3390/nano12132279 - 1 Jul 2022
Cited by 6 | Viewed by 2627
Abstract
Double perovskite Cs2SnI6 and its doping products (with SnI2, SnF2 or organic lithium salts added) have been utilized as p-type hole transport materials for perovskite and dye-sensitized solar cells in many pieces of research, where the mechanism [...] Read more.
Double perovskite Cs2SnI6 and its doping products (with SnI2, SnF2 or organic lithium salts added) have been utilized as p-type hole transport materials for perovskite and dye-sensitized solar cells in many pieces of research, where the mechanism for producing p-type Cs2SnI6 is rarely reported. In this paper, the mechanism of forming p-type Li+ doped Cs2SnI6 was revealed by first-principles simulation. The simulation results show that Li+ entered the Cs2SnI6 lattice by interstitial doping to form strong interaction between Li+ and I, resulting in the splitting of the α spin-orbital of I–p at the top of the valence band, with the intermediate energy levels created and the absorption edge redshifted. The experimental results confirmed that Li+ doping neither changed the crystal phase of Cs2SnI6, nor introduced impurities. The Hall effect test results of Li+ doped Cs2SnI6 thin film samples showed that Li+ doping transformed Cs2SnI6 into a p-type semiconductor, and substantially promoted its carrier mobility (356.6 cm2/Vs), making it an ideal hole transport material. Full article
(This article belongs to the Special Issue New Advances for Halide Perovskite Materials and Applications)
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12 pages, 6558 KB  
Article
Electronic Properties and Structure of Silicene on Cu and Ni Substrates
by Alexander Galashev and Alexey Vorob’ev
Materials 2022, 15(11), 3863; https://doi.org/10.3390/ma15113863 - 28 May 2022
Cited by 13 | Viewed by 2668
Abstract
Silicene, together with copper or nickel, is the main component of electrodes for solar cells, lithium-ion batteries (LIB) and new-generation supercapacitors. The aim of this work was to study the electronic properties and geometric structure of “silicene–Ni” and “silicene–Cu” systems intended for use [...] Read more.
Silicene, together with copper or nickel, is the main component of electrodes for solar cells, lithium-ion batteries (LIB) and new-generation supercapacitors. The aim of this work was to study the electronic properties and geometric structure of “silicene–Ni” and “silicene–Cu” systems intended for use as LIB electrodes. The densities of electronic states, band structures, adhesion energies and interatomic distances in the silicene–(Cu, Ni) systems were determined by ab initio calculations. Silicene on a copper substrate exhibited temperature stability in the temperature range from 200 to 800 K, while on a nickel substrate, the structure of silicene was rearranged. Adsorption energies and bond lengths in the “silicene–Cu” system were calculated in the range of Li/Si ratios from 0.125 to 0.5. The formation of the Li2 isomer during the adsorption of lithium in a ratio to silicon of 0.375 and 0.5 was observed. Silicene was found to remain stable when placed on a copper substrate coated with a single layer of nickel. The charge redistribution caused by the addition of a nickel intermediate layer between silicene and a copper substrate was studied. Full article
(This article belongs to the Special Issue Electrochemical Processes, Materials and Devices)
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